REMARK  Name = BDB004041
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.494   0.069  -0.090  0.00  0.00    +0.221 A 
ATOM      2  N   LIG    1        0.696   0.660   0.108  0.00  0.00    -0.199 NA
ATOM      3  C   LIG    1        1.814  -0.055  -0.116  0.00  0.00    +0.128 A 
ATOM      4  C   LIG    1        1.759  -1.350  -0.575  0.00  0.00    +0.063 A 
ATOM      5  C   LIG    1        0.506  -1.876  -0.754  0.00  0.00    +0.118 A 
ATOM      6  N   LIG    1       -0.625  -1.196  -0.510  0.00  0.00    -0.223 NA
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1       -1.597   0.872   0.186  0.00  0.00    -0.284 N 
ATOM      8  H   LIG    1       -1.269   1.780   0.482  0.00  0.00    +0.155 HD
BRANCH   7  12
ATOM      9  C   LIG    1       -5.793   0.457  -0.037  0.00  0.00    +0.059 A 
ATOM     10  C   LIG    1       -4.979  -0.585  -0.487  0.00  0.00    +0.017 A 
ATOM     11  C   LIG    1       -3.586  -0.460  -0.420  0.00  0.00    +0.024 A 
ATOM     12  C   LIG    1       -2.980   0.700   0.077  0.00  0.00    +0.034 A 
ATOM     13  C   LIG    1       -3.821   1.742   0.508  0.00  0.00    +0.024 A 
ATOM     14  C   LIG    1       -5.213   1.630   0.446  0.00  0.00    +0.017 A 
BRANCH   9  16
ATOM     15  O   LIG    1       -7.987   1.296  -0.397  0.00  0.00    -0.245 OA
ATOM     16  C   LIG    1       -7.269   0.363  -0.086  0.00  0.00    +0.337 C 
BRANCH  16  17
ATOM     17  O   LIG    1       -7.733  -0.846   0.297  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1       -7.056  -1.435   0.680  0.00  0.00    +0.295 HD
ENDBRANCH  16  17
ENDBRANCH   9  16
ENDBRANCH   7  12
ENDBRANCH   1   7
BRANCH   3  19
ATOM     19  N   LIG    1        3.013   0.626   0.096  0.00  0.00    -0.298 N 
ATOM     20  H   LIG    1        2.820   1.600   0.311  0.00  0.00    +0.154 HD
BRANCH  19  21
ATOM     21  C   LIG    1        4.312   0.231   0.466  0.00  0.00    +0.046 A 
ATOM     22  C   LIG    1        5.404   1.105   0.275  0.00  0.00    +0.035 A 
ATOM     23  I   LIG    1        5.136   3.046  -0.498  0.00  0.00    -0.042 I 
ATOM     24  C   LIG    1        6.713   0.721   0.593  0.00  0.00    +0.016 A 
ATOM     25  C   LIG    1        6.957  -0.549   1.108  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        5.898  -1.428   1.308  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        4.592  -1.041   0.987  0.00  0.00    +0.024 A 
ENDBRANCH  19  21
ENDBRANCH   3  19
TORSDOF 6